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Lithium-Functionalized Metal–Organic Frameworks that Show >10 wt % H2 Uptake at Ambient Temperature

Authors

  • Dr. Sang Soo Han,

    Corresponding author
    1. Center for Computational Science, Korea Institute of Science and Technology (KIST), Hwarangno 14-gil 5, Seongbuk-gu, Seoul 136-791 (Republic of Korea)
    2. Center for Nanocharacterization, Korea Research Institute of Standards and Science (KRISS), 267 Gajeong-Ro, Yuseong-Gu, Daejeon 305-340 (Republic of Korea)
    • Center for Computational Science, Korea Institute of Science and Technology (KIST), Hwarangno 14-gil 5, Seongbuk-gu, Seoul 136-791 (Republic of Korea)
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  • Dr. Dong Hyun Jung,

    1. Insilicotech Company Limited, C-602 Korea Bio Park, Bundang-gu, Seongnam-si, Gyeonggi-do 463-400 (Republic of Korea)
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  • Dr. Seung-Hoon Choi,

    1. Insilicotech Company Limited, C-602 Korea Bio Park, Bundang-gu, Seongnam-si, Gyeonggi-do 463-400 (Republic of Korea)
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  • Prof. Jiyoung Heo

    Corresponding author
    1. Department of Biomedical Technology, Sangmyung University, Chungnam 330-720 (Republic of Korea)
    • Department of Biomedical Technology, Sangmyung University, Chungnam 330-720 (Republic of Korea)
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Abstract

We have used grand canonical Monte Carlo simulations with a first-principles-based force field to show that metal–organic frameworks (MOFs) with Li functional groups (i.e. C[BOND]Li bonds) allow for exceptional H2 uptake at ambient temperature. For example, at 298 K and 100 bar, IRMOF-1-4Li shows a total H2 uptake of 5.54 wt % and MOF-200-27Li exhibits a total H2 uptake of 10.30 wt %, which are much higher than the corresponding values with pristine MOFs. Li-functionalized MOF-200 (MOF-200-27Li) shows 11.84 wt % H2 binding at 243 K and 100 bar. These hydrogen-storage capacities exceed the 2015 DOE target of 5.5 wt % H2. Moreover, the incorporation of Li functional groups into MOFs provides more benefits, such as higher delivery amount, for H2 uptake than previously reported Li-doped MOFs.

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